MMsINC Database Search


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MMsINC code: MMs02881045

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

n1c2c(ccc1CCCC)cccc2

InChI:

InChI=1/C13H15N/c1-2-3-7-12-10-9-11-6-4-5-8-13(11)14-12/h4-6,8-10H,2-3,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2646 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -3.51902	SlogP: 3.57737	Reactive groups: 0

Topological Properties
Globularity: 0.04294	Sterimol/B1: 2.5395	Sterimol/B2: 3.24228	Sterimol/B3: 3.94442
Sterimol/B4: 5.41476	Sterimol/L: 14.2035

Surface and Volume Properties
Accessible surface: 423.925	Positive charged surface: 273.706	Negative charged surface: 144.805	Volume: 205
Hydrophobic surface: 388.547	Hydrophilic surface: 35.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.